(2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C25H40N2O6 — CID 162214178

IUPAC(2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O.C[C@](N)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C15H21NO4.C10H19NO2/c1-14(2,3)20-13(19)16-15(4,12(17)18)10-11-8-6-5-7-9-11;1-10(11,9(12)13)7-8-5-3-2-4-6-8/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18);8H,2-7,11H2,1H3,(H,12,13)/t15-;10-/m00/s1
InChIKeyZTGCGWNPAXVJCY-GGCSJZSCSA-N
MW464.60 g/mol
LogP4.36
Rot. Bonds7

About (2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

(2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 162214178) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is (2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID162214178
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name(2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O.C[C@](N)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C15H21NO4.C10H19NO2/c1-14(2,3)20-13(19)16-15(4,12(17)18)10-11-8-6-5-7-9-11;1-10(11,9(12)13)7-8-5-3-2-4-6-8/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18);8H,2-7,11H2,1H3,(H,12,13)/t15-;10-/m00/s1
InChIKeyZTGCGWNPAXVJCY-GGCSJZSCSA-N
XLogP4.36
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 162214178) is (2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O.C[C@](N)(CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is ZTGCGWNPAXVJCY-GGCSJZSCSA-N. The full InChI is InChI=1S/C15H21NO4.C10H19NO2/c1-14(2,3)20-13(19)16-15(4,12(17)18)10-11-8-6-5-7-9-11;1-10(11,9(12)13)7-8-5-3-2-4-6-8/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18);8H,2-7,11H2,1H3,(H,12,13)/t15-;10-/m00/s1.
What are the key properties of (2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 464.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 162214178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).